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E centers in ternary Si1−x−yGexSny random alloys
Author(s) -
A. Chroneos,
Chao Jiang,
Robin W. Grimes,
Udo Schwingenschlögl,
H. Bracht
Publication year - 2009
Publication title -
applied physics letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.182
H-Index - 442
eISSN - 1077-3118
pISSN - 0003-6951
DOI - 10.1063/1.3224894
Subject(s) - ternary operation , vacancy defect , atom (system on chip) , lattice (music) , materials science , condensed matter physics , density functional theory , k nearest neighbors algorithm , arsenic , alloy , crystallography , physics , chemistry , computational chemistry , metallurgy , computer science , artificial intelligence , acoustics , embedded system , programming language
Density functional theory calculations are used to study the association of arsenic (As) atoms to lattice vacancies and the formation of As-vacancy pairs, known as E centers, in the random Si0.375Ge0.5Sn0.125 alloy. The local environments are described by 32-atom special quasirandom structures that represent random Si1−x−yGexSny alloys. It is predicted that the nearest-neighbor environment will exert a strong influence on the stability of E centers in ternary Si0.375Ge0.5Sn0.125

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